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  • 1.
    Kaewmaraya, Thanayut
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Luo, Wei
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Yang, Xiao
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Panigrahi, Puspamitra
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    A new, layered monoclinic phase of Co3O4 at high pressure2015In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 17, no 30, p. 19957-19961Article in journal (Refereed)
    Abstract [en]

    We present the crystal structures and electronic properties of a Co3O4 spinel under high pressure. Co3O4 undergoes a first-order transition from a cubic (CB) Fd (3) over barm to a lower-symmetry monoclinic (MC) P2(1)/c phase at 35 GPa, occurring after the local high-spin to low-spin phase transition. The high-pressure phase exhibits the octahedral coordination of Co(II) and Co(III), whereas the CB phase contains the fourfold coordination of Co(II) and the sixfold coordination of Co(III). The CB-to-MC transition is attributed to the charge-transfer between the di-and trivalent cations via the enhanced 3d-3d interactions.

  • 2.
    Yang, Xiao
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Yanshan Univ, Coll Civil Engn & Mech, Qin Huangdao 066004, Hebei, Peoples R China..
    Li, Huijian
    Yanshan Univ, Coll Civil Engn & Mech, Qin Huangdao 066004, Hebei, Peoples R China..
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Royal Inst Technol KTH, Dept Mat & Engn, S-10044 Stockholm, Sweden..
    Kang, Taewon
    Dongguk Univ, Nano Informat Technol Acad, Seoul 100715, South Korea..
    Luo, Wei
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Dongguk Univ, Nano Informat Technol Acad, Seoul 100715, South Korea..
    Formation and electronic properties of palladium hydrides and palladium-rhodium dihydride alloys under pressure2017In: Scientific Reports, E-ISSN 2045-2322, Vol. 7, article id 3520Article in journal (Refereed)
    Abstract [en]

    We present the formation possibility for Pd-hydrides and Pd-Rh hydrides system by density functional theory (DFT) in high pressure upto 50 GPa. Calculation confirmed that PdH2 in face-centered cubic (fcc) structure is not stable under compression that will decomposition to fcc-PdH and H-2. But it can be formed under high pressure while the palladium is involved in the reaction. We also indicate a probably reason why PdH2 can not be synthesised in experiment due to PdH is most favourite to be formed in Pd and H-2 environment from ambient to higher pressure. With Rh doped, the Pd-Rh dihydrides are stabilized in fcc structure for 25% and 75% doping and in tetragonal structure for 50% doping, and can be formed from Pd, Rh and H-2 at high pressure. The electronic structural study on fcc type PdxRh1-xH2 indicates the electronic and structural transition from metallic to semi-metallic as Pd increased from x = 0 to 1.

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  • 3.
    Yang, Xiao
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Yanshan Univ, Coll Civil Engn & Mech, Qin Huangdao 066004, Hebei, Peoples R China.
    Li, Huijian
    Yanshan Univ, Coll Civil Engn & Mech, Qin Huangdao 066004, Hebei, Peoples R China..
    Hu, Minzheng
    Yanshan Univ, Coll Civil Engn & Mech, Qin Huangdao 066004, Hebei, Peoples R China..
    Liu, Zeliang
    Yanshan Univ, Coll Civil Engn & Mech, Qin Huangdao 066004, Hebei, Peoples R China..
    Wärnå, John
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Cao, Yuying
    Deakin Univ, Inst Frontier Mat, Geelong, Vic 3216, Australia..
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Luo, Wei
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Mechanical properties investigation on single-wall ZrO2 nanotubes: A finite element method with equivalent Poisson's ratio for chemical bonds2018In: Physica. E, Low-Dimensional systems and nanostructures, ISSN 1386-9477, E-ISSN 1873-1759, Vol. 98, p. 23-28Article in journal (Refereed)
    Abstract [en]

    A method to obtain the equivalent Poisson's ratio in chemical bonds as classical beams with finite element method was proposed from experimental data. The UFF (Universal Force Field) method was employed to calculate the elastic force constants of Zr-O bonds. By applying the equivalent Poisson's ratio, the mechanical properties of single-wall ZrNTs (ZrO2 nanotubes) were investigated by finite element analysis. The nanotubes' Young's modulus (Y), Poisson's ratio (nu) of ZrNTs as function of diameters, length and chirality have been discussed, respectively. We found that the Young's modulus of single-wall ZrNTs is calculated to be between 350 and 420 GPa.

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